N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C20H21Cl2N3O3S — CID 46495512

IUPACN-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21Cl2N3O3S/c1-14-2-6-18(7-3-14)29(27,28)25-10-8-15(9-11-25)20(26)24-23-13-16-4-5-17(21)12-19(16)22/h2-7,12-13,15H,8-11H2,1H3,(H,24,26)/b23-13+
InChIKeySRXFXQGFMUAJQL-YDZHTSKRSA-N
MW454.38 g/mol
LogP3.85
Rot. Bonds5

About N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 46495512) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID46495512
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21Cl2N3O3S/c1-14-2-6-18(7-3-14)29(27,28)25-10-8-15(9-11-25)20(26)24-23-13-16-4-5-17(21)12-19(16)22/h2-7,12-13,15H,8-11H2,1H3,(H,24,26)/b23-13+
InChIKeySRXFXQGFMUAJQL-YDZHTSKRSA-N
XLogP3.85
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 6283209
1-(4-methylphenyl)sulfonyl-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-4-carboxamide
CID 8900427
1-(4-methylphenyl)sulfonyl-N-[(1-methylpyrrol-2-yl)methylideneamino]piperidine-4-carboxamide
CID 53356587
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1035452
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]piperazine-2-carboxamide
CID 124544409
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 136863496
N-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24638766
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
N-(cinnamylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 5216913
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40601128
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
N-(3,4-difluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24639594

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 46495512) is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is SRXFXQGFMUAJQL-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c1-14-2-6-18(7-3-14)29(27,28)25-10-8-15(9-11-25)20(26)24-23-13-16-4-5-17(21)12-19(16)22/h2-7,12-13,15H,8-11H2,1H3,(H,24,26)/b23-13+.
What are the key properties of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 454.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 46495512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).